5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide

C27H51N7O12 — CID 123579080

About 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide

5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide (PubChem CID 123579080) has the molecular formula C27H51N7O12 and a molecular weight of 665.74 g/mol. Its IUPAC name is 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide
• PubChem CID: 123579080
• Molecular Formula: C27H51N7O12
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.36
• IUPAC Name: 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide
• SMILES: CNC1C(=O)C(OC2C(NC(=O)C(O)CC(O)CN)CC(N)C(OC3OC(C/N=C(\N)C(O)CO)CCC3N)C2O)OCC1(C)O
• InChI: InChI=1S/C27H51N7O12/c1-27(42)10-43-26(19(40)22(27)32-2)46-21-15(34-24(41)16(37)5-11(36)7-28)6-14(30)20(18(21)39)45-25-13(29)4-3-12(44-25)8-33-23(31)17(38)9-35/h11-18,20-22,25-26,32,35-39,42H,3-10,28-30H2,1-2H3,(H2,31,33)(H,34,41)
• InChIKey: YFVVGTJDXHUASG-UHFFFAOYSA-N
• XLogP: -6.79
• TPSA: 332.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide?

The IUPAC name of 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide (CID 123579080) is 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide.

What is the SMILES notation for 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide?

The canonical SMILES for 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide is CNC1C(=O)C(OC2C(NC(=O)C(O)CC(O)CN)CC(N)C(OC3OC(C/N=C(\N)C(O)CO)CCC3N)C2O)OCC1(C)O.

What is the InChIKey of 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide?

The InChIKey is YFVVGTJDXHUASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O12/c1-27(42)10-43-26(19(40)22(27)32-2)46-21-15(34-24(41)16(37)5-11(36)7-28)6-14(30)20(18(21)39)45-25-13(29)4-3-12(44-25)8-33-23(31)17(38)9-35/h11-18,20-22,25-26,32,35-39,42H,3-10,28-30H2,1-2H3,(H2,31,33)(H,34,41).

What are the key properties of 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide?

5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide has a molecular weight of 665.74 g/mol, XLogP of -6.79, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-amino-4-[3-amino-6-[[(1-amino-2,3-dihydroxypropylidene)amino]methyl]oxan-2-yl]oxy-3-hydroxy-2-[5-hydroxy-5-methyl-4-(methylamino)-3-oxooxan-2-yl]oxycyclohexyl]-2,4-dihydroxypentanamide is sourced from PubChem (CID 123579080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).